Mechanism of Catalytic CO₂ Hydrogenation to Methane and Methanol Using a Bimetallic Cu₃Pd Cluster at a Zirconia Support.

ABSTRACT: For very small nanocluster-based catalysts, the exploration of the influence of the particle size, composition, and support offers precisely variable parameters in a wide material search space to control catalysts' performance. We present the mechanism of the CO₂ methanation reaction on the oxidized bimetallic Cu₃Pd tetramer (Cu₃PdO₂) supported on a zirconia model support represented by Zr₁₂O₂₄ based on the energy profile obtained from density functional theory calculations on the reaction of CO₂ and H₂. In order to determine the role of the Pd atom, the performance of Cu₃PdO₂ with monometallic Cu₄O₂ at the same support has been compared. Parallel to methane f

SUBMITTER: Mravak A 

PROVIDER: S-EPMC9639167 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature